MMsINC Database Search


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MMsINC code: MMs00999277

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S₂

SMILES:

s1c2c(nc1-c1cc(NC(=O)CCSc3ccccc3)ccc1O)cccc2

InChI:

InChI=1/C22H18N2O2S2/c25-19-11-10-15(23-21(26)12-13-27-16-6-2-1-3-7-16)14-17(19)22-24-18-8-4-5-9-20(18)28-22/h1-11,14,25H,12-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9178 kcal/mol

Physical Properties
Molecular Weight: 406.53 g/mol	logS: -7.29345	SlogP: 5.7898	Reactive groups: 0

Topological Properties
Globularity: 0.0158619	Sterimol/B1: 2.32663	Sterimol/B2: 3.79852	Sterimol/B3: 3.80632
Sterimol/B4: 9.23682	Sterimol/L: 19.5841

Surface and Volume Properties
Accessible surface: 687.977	Positive charged surface: 380.433	Negative charged surface: 307.544	Volume: 372.875
Hydrophobic surface: 551.247	Hydrophilic surface: 136.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.